2-(1-Hydroxy-5-methylhexyl)-6-methoxy-3,5-dimethylpyran-4-one
| Internal ID | 402fbe4d-125b-4025-b527-08d15dafc6a0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-(1-hydroxy-5-methylhexyl)-6-methoxy-3,5-dimethylpyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-9(2)7-6-8-12(16)14-10(3)13(17)11(4)15(18-5)19-14/h9,12,16H,6-8H2,1-5H3 |
| InChI Key | MAVGJTDIAPQKEP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9249 | 92.49% |
| Caco-2 | + | 0.7763 | 77.63% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8010 | 80.10% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.8945 | 89.45% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7644 | 76.44% |
| P-glycoprotein inhibitior | - | 0.7728 | 77.28% |
| P-glycoprotein substrate | - | 0.7911 | 79.11% |
| CYP3A4 substrate | - | 0.5229 | 52.29% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7816 | 78.16% |
| CYP3A4 inhibition | - | 0.8925 | 89.25% |
| CYP2C9 inhibition | - | 0.7748 | 77.48% |
| CYP2C19 inhibition | - | 0.7741 | 77.41% |
| CYP2D6 inhibition | - | 0.9040 | 90.40% |
| CYP1A2 inhibition | - | 0.6902 | 69.02% |
| CYP2C8 inhibition | - | 0.9269 | 92.69% |
| CYP inhibitory promiscuity | - | 0.9287 | 92.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8515 | 85.15% |
| Carcinogenicity (trinary) | Non-required | 0.7052 | 70.52% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.5326 | 53.26% |
| Skin irritation | - | 0.6896 | 68.96% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5230 | 52.30% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.8132 | 81.32% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6250 | 62.50% |
| Acute Oral Toxicity (c) | III | 0.6691 | 66.91% |
| Estrogen receptor binding | - | 0.5341 | 53.41% |
| Androgen receptor binding | - | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.5847 | 58.47% |
| Glucocorticoid receptor binding | + | 0.6999 | 69.99% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5739 | 57.39% |
| Honey bee toxicity | - | 0.9423 | 94.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7801 | 78.01% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.74% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.14% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.77% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.01% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.81% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.70% | 93.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.45% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.40% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.18% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.45% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584832 |
| LOTUS | LTS0064166 |
| wikiData | Q77376643 |